Related papers: Quantum-Atomic-Continuum-Coupled Model for Mechani…
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
A finite element simulation of the mechanical behaviour of woven textile materials at the scale of individual fibers is proposed in this paper. The aim of the simulation is to understand and identify phenomena involved at different scales…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Analog quantum simulators offer a powerful microscopic probe of quantum many-body systems, yet have largely been benchmarked against model Hamiltonians rather than real materials. Here, we use a 256-qubit Rydberg simulator to implement the…
The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices and structures. At the atomic scale of novel nanostructured semiconductors the distinction between new device and new material is…
Although quantum mechanics underpins the microscopic behavior of all materials, its effects are often obscured at the macroscopic level by thermal fluctuations. A notable exception is a zero-temperature phase transition, where scaling laws…
Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…
Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we…
Can we change the shape of a domain without altering its sizes? By introducing a size-invariant shape transformation, we propose the existence and explore the consequences of a new type of physical effect appearing at the quantum scales,…
A nonlocal covariant extension of the two-flavor Nambu and Jona-Lasinio (NJL) model is constructed, with built-in constraints from the running coupling of QCD at high-momentum and instanton physics at low-momentum scales. Chiral low-energy…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
In the present report, a set of theoretical results obtained in the period from 1991 to 2005 are reviewed. The physical systems under study include quark models of hadrons, inert atom clusters, atomic traps, and electrons and excitons…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Quantum collision models allow for the dynamics of open quantum systems to be described by breaking the environment into small segments, typically consisting of non-interacting harmonic oscillators or two-level systems. This work introduces…
Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…